COMPUTATIONAL INVESTIGATION INTO THE KINETICS, MECHANISM AND THERMODYNAMICS PROPERTIES OF THE GAS-PHASE THERMAL DECOMPOSITION OF 1-PHENYL ETHYL ACETATE

  • Timothy Oluwaseun Esan
  • Babatunde Temitope Ogunyemi
  • Oluwatoba Emmanuel Oyeneyin
  • Oluwafemi Lawrence Adebayo
  • Isaiah Ajibade Adejoro
Keywords: Acetates, DFT, Olefins, Unimolecular reactions

References

Adejoro I. A., Bamkole T. O., Semi-empirical quantum Mechanical, Molecular Orbital Method using MOPAC: Calculation of the Arrhenius parameters for the pyrolysis of some Alkyl Acetates, J. Appl. Sci. 5(9), (2005) 1559 -1563.

Adejoro I. A, Bamkole T. O., Semi-empirical quantum Mechanical, Molecular Orbital Method using MOPAC: Calculation of the Arrhenius parameters for the pyrolysis of some Alkyl Acetates J. Appl. Sci. 5 (2009) 1559 -1563.

Adejoro I. A., Esan T. O., Adeboye O. O. & Adeleke B .B. Quantum Mechanical Studies of the Kinetics, Mechanisms and Thermodynamics of the Gas-Phase Thermal
Decomposition of Ethyl Dithiocarbonate Xanthate, Journal of Taibah University of Science. (Elsevier). 11 (6) (2017).700-709,

Adejoro I. A., Adeboye O. O., Esan T. O., ab-initio and DFT studies of the Kinetics, Mechanisms and Thermodynamics of the gas-phase pyrolysis of Ethyl Bromide, African Journal of Pure and Applied Chemistry 7(6), (2013), 231-241

Atkins P.W., & Friedman R.S, Molecular Quantum Mechanics, 3rd edition, Oxford University Press, 1997.

Bader R. F. W & Bourns A. N., A kinetic isotope effect study of the Tschugaeff reaction, Canadian Journal Chemistry 3, (1961). 348-358.

Blades A . The Kinetics of the Pyrolysis of Ethyl and isopropyl Formates and Acetates. Canad. J. Chem. 32 (1954). 366.

Brusco Y., Berroteran N., Loroño M., Córdova T., Chuchani G., Theoretical calculations for neighboring groupparticipation in gas-phase elimination kinetics of 2-hydroxyphenethyl chloride and 2-methoxyphenethyl chloride. J. Phys.Org. Chem.;22 (2009) 1022–1029.

Chuchani G., .Triana J. L, Ratinov A. & Caraballo D. F. Gas-phase elimination kinetics of ethyl esters of chloroacetate, 3-chloropropionate, and 4-chlorobutyrate. The electronic effects of substituents at the acyl carbon. The Journal of Physical Chemistry, 85(9) (1981), 1243–1245. doi:10.1021/j150609a030
Published
2023-01-01
How to Cite
EsanT. O., OgunyemiB. T., OyeneyinO. E., AdebayoO. L., & AdejoroI. A. (2023). COMPUTATIONAL INVESTIGATION INTO THE KINETICS, MECHANISM AND THERMODYNAMICS PROPERTIES OF THE GAS-PHASE THERMAL DECOMPOSITION OF 1-PHENYL ETHYL ACETATE. FUDMA JOURNAL OF SCIENCES, 6(6), 61 - 69. https://doi.org/10.33003/fjs-2022-0606-1142